diethyl 6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylate

C17H19N3O6 — CID 70576892

IUPACdiethyl 6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylate
SMILESCCOC(=O)C1=NNC(C)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H19N3O6/c1-4-25-16(21)13-10(3)18-19-15(17(22)26-5-2)14(13)11-7-6-8-12(9-11)20(23)24/h6-9,14,18H,4-5H2,1-3H3
InChIKeyMDKLAOSKCVGSQH-UHFFFAOYSA-N
MW361.35 g/mol
LogP2.04
Rot. Bonds6

About diethyl 6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylate

diethyl 6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylate (PubChem CID 70576892) has the molecular formula C17H19N3O6 and a molecular weight of 361.35 g/mol. Its IUPAC name is diethyl 6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylate
PubChem CID70576892
Molecular FormulaC17H19N3O6
Molecular Weight361.35 g/mol
Exact Mass361.13
IUPAC Namediethyl 6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylate
SMILESCCOC(=O)C1=NNC(C)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H19N3O6/c1-4-25-16(21)13-10(3)18-19-15(17(22)26-5-2)14(13)11-7-6-8-12(9-11)20(23)24/h6-9,14,18H,4-5H2,1-3H3
InChIKeyMDKLAOSKCVGSQH-UHFFFAOYSA-N
XLogP2.04
TPSA120.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(2-butoxyethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-5-carboxylate
CID 70548519
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
5-O-(2-chloroethyl) 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10716419
3-O-ethyl 5-O-(2-(125I)iodoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 56932221
cyclopentyl 3-ethyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-5-carboxylate
CID 70548656
ethyl 5-carboxyoxy-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70482602
ethyl 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 13326628
5-O-ethyl 3-O-methyl 2-(methoxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46887652
6-ethyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylic acid
CID 21163002
3-O-ethyl 5-O-methyl (4S)-2-(chloromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70103008
5-O-ethyl 3-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(sulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 19823388

Frequently Asked Questions

What is the IUPAC name of diethyl 6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylate?
The IUPAC name of diethyl 6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylate (CID 70576892) is diethyl 6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylate?
The canonical SMILES for diethyl 6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylate is CCOC(=O)C1=NNC(C)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of diethyl 6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylate?
The InChIKey is MDKLAOSKCVGSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O6/c1-4-25-16(21)13-10(3)18-19-15(17(22)26-5-2)14(13)11-7-6-8-12(9-11)20(23)24/h6-9,14,18H,4-5H2,1-3H3.
What are the key properties of diethyl 6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylate?
diethyl 6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylate has a molecular weight of 361.35 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylate is sourced from PubChem (CID 70576892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).